Structure of PDB 7wrr Chain D Binding Site BS02

Receptor Information
>7wrr Chain D (length=650) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KETRDLETLSVNAIRFLAIDAVEKARSGHPGMPMGMAPLAYLLFREVMRH
NPLDPDWPDRDRFVLSAGHGSMLLYAVLHLTGYDLPLEELKSFRQWGSKT
PGHPERGHTPGVEVTTGPLGQGISTAVGLALAERKLAAEFNRPGHVVVDH
YTYVLASDGDLMEGVSGEAASLAGHWGLSKLIVFWDDNRISIDGPTDLAF
TEDVLARYRAYGWQTLRVEDVNDLEALRKAIKLAKLDERPTLIAVRSHIG
FGSPKQDSAKAHGEPLGPEAVEATRRNLGWPYPPFVVPEEVYRHMDMREK
GRAWQEAWEKALEAYARAYPDLHQELMRRLRGELPPLPEEPPSFDKPIAT
RAASGRALNLLAPRLPELLGGSADLTPSNNTKAEGMEDFSRANPLGRYLH
FGVREHAMGAILNGLNLHGGYRAYGGTFLVFSDYMRPAIRLAALMGVPTV
FVFTHDSIALGEDGPTHQPVEHLMSLRAMPNLFVIRPADAYETFYAWLVA
LRRKEGPTALVLTRQAVPLLSPEKARGLLRGGYVLEDVEEPQGVLVATGS
EVHLALRAQALLREKGVRVRVVSLPSFELFAAQPEAYRKEVLPPGLPVVA
VEAGASLGWERYAHKVVALDRFGASAPYPEVYERLGFTPERVAEAFLSLV
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain7wrr Chain D Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wrr Structural and biochemical characterizations of Thermus thermophilus HB8 transketolase producing a heptulose.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		H70 G118 L120 S158 D159 G160 E164 I191 I193 H263
Binding residue
(residue number reindexed from 1)		H69 G117 L119 S157 D158 G159 E163 I190 I192 H262
Annotation score1
Enzymatic activity
Enzyme Commision number 2.2.1.1: transketolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004802 transketolase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006098 pentose-phosphate shunt
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7wrr, PDBe:7wrr, PDBj:7wrr
PDBsum7wrr
PubMed36441206
UniProtQ5SM35

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